Resmethrin_RR_CONF748_water

Title:	Resmethrin_RR_CONF748_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445066
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF748_water
O	1.746669	-1.870337	-0.044824
O	2.047310	-0.091956	1.281015
O	-2.698411	-1.748934	-0.356864
C	4.753573	0.090431	-0.317799
C	3.783252	1.110080	-0.829921
C	3.350936	-0.342394	-0.710894
C	5.864171	-0.410018	-1.210130
C	5.159752	0.157289	1.134205
C	3.887014	1.719801	-2.169075
C	2.334245	-0.720829	0.285784
C	3.624267	2.991617	-2.490268
C	3.768322	3.467125	-3.905278
C	3.173289	4.048520	-1.528864
C	0.708382	-2.388889	0.806138
C	-0.626445	-1.843897	0.443093
C	-1.153605	-0.526788	0.659798
C	-1.611564	-2.532552	-0.178519
C	-2.407491	-0.523175	0.152816
C	-3.465051	0.516260	0.084139
C	-4.673925	0.158826	0.914645
C	-4.609009	0.215122	2.305232
C	-5.859667	-0.248663	0.313941
C	-5.709170	-0.123255	3.078709
C	-6.963993	-0.589164	1.086212
C	-6.892030	-0.527126	2.470312
H	3.375396	1.748660	-0.054004
H	3.296654	-0.900594	-1.638805
H	6.700192	0.292086	-1.208930
H	5.551180	-0.554316	-2.243117
H	6.238382	-1.368270	-0.845421
H	5.361745	-0.839056	1.532235
H	4.414688	0.631177	1.768974
H	6.079462	0.738028	1.225551
H	4.199407	1.056511	-2.970345
H	2.828535	3.884035	-4.276513
H	4.508352	4.268713	-3.974665
H	4.073410	2.668048	-4.580573
H	3.127496	3.716498	-0.492966
H	3.842379	4.912658	-1.571002
H	2.180518	4.416788	-1.804568
H	0.949000	-2.203967	1.853249
H	0.727725	-3.465621	0.645732
H	-0.666811	0.309403	1.134582
H	-1.679011	-3.549827	-0.532180
H	-3.765239	0.679194	-0.954370
H	-3.029143	1.452222	0.437336
H	-3.689323	0.529648	2.785346
H	-5.923363	-0.295214	-0.766706
H	-5.645370	-0.069392	4.157885
H	-7.880931	-0.902453	0.603831
H	-7.751658	-0.790007	3.072901

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.439122
O1	C10	1.332635
O2	C10	1.211733
O3	C17	1.351703
O3	C18	1.359005
C4	C8	1.509227
C4	C7	1.510011
C4	C6	1.519622
C4	C5	1.497824
C5	H26	1.084517
C5	C9	1.475080
C5	C6	1.520114
C6	H27	1.084229
C6	C10	1.473174
C7	H28	1.091734
C7	H30	1.091464
C7	H29	1.088966
C8	H33	1.091544
C8	H31	1.091757
C8	H32	1.087484
C9	H34	1.086083
C9	C11	1.337803
C11	C12	1.499704
C11	C13	1.498240
C12	H35	1.093082
C12	H36	1.093162
C12	H37	1.089783
C13	H40	1.094179
C13	H38	1.088770
C13	H39	1.093705
C14	H42	1.088786
C14	H41	1.090199
C14	C15	1.486802
C15	C16	1.435143
C15	C17	1.353184
C16	C18	1.352507
C16	H43	1.077777
C17	H44	1.079108
C18	C19	1.484444
C19	C20	1.509595
C19	H46	1.091233
C19	H45	1.093234
C20	C21	1.393239
C20	C22	1.390279
C21	H47	1.084093
C21	C23	1.386766
C22	H48	1.083523
C22	C24	1.389921
C23	H49	1.082401
C23	C25	1.390114
C24	C25	1.387357
C24	H50	1.082412
C25	H51	1.082211

Solvation input


CPCM Dielectric	-0.03006624Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.74174413	Eh
Nuclear Repulsion	2036.89880391	Eh
Electronic Energy	-3116.64054804	Eh
One Electron Energy	-5513.27597571	Eh
Two Electron Energy	2396.63542767	Eh
Potential Energy	-2154.58312654	Eh
Kinetic Energy	1074.84138241	Eh
Virial Ratio	2.00455915
Dispersion correction	-0.021473227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.57441	-25.15473	0.41968
y	15.18710	-15.30412	-0.11702
z	-8.87065	8.14801	-0.72264
μ [Debye]			2.14482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74174413	Eh
Final Single Point Energy	-1079.76321736
CPCM Dielectric	-0.03006624	Eh
Nuclear Repulsion	2036.89880391	Eh
Dispersion correction	-0.021473227	Eh

Report data

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